ACCESSION: MSBNK-RIKEN_NPDepo-NGA01590
RECORD_TITLE: Aconosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Aconosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₅NO₄
CH$EXACT_MASS: 377.5286
CH$SMILES: CCN1C[C@@H]2CCC(OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)C(CC23)[C@@H]14
CH$IUPAC: InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13?,14?,15?,16-,17?,18?,19-,20+,21-,22?/m0/s1
CH$LINK: CAS 38839-95-1
CH$LINK: CHEMSPIDER 148761 10179266
CH$LINK: INCHIKEY VCOQRRVEIUTMFC-QMSLHRSGSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009000000-3024f069b036579bc5d1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  377.4 0.24 0
  377.5 1.98 1
  377.6 6.58 6
  377.7 13.2 13
  377.8 21.38 21
  377.9 32.4 32
  378.0 48.09 48
  378.1 67.84 67
  378.2 87.3 87
  378.3 100.0 99
  378.4 99.98 99
  378.5 84.43 84
  378.6 56.5 56
  378.7 26.07 26
  378.8 4.4 4
//